3-(hydroxymethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 834230
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCCC(C1)CO
• InChI: InChI=1S/C16H22N2O3/c1-2-10-21-15-8-4-3-7-14(15)17-16(20)18-9-5-6-13(11-18)12-19/h2-4,7-8,13,19H,1,5-6,9-12H2,(H,17,20)
• InChIKey: YITUFTRNVSPXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• 别名: N-[2-(allyloxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7185582
• LogD (pH = 7.4): 1.7185444
• Log P: 1.7185584
• 摩尔折射率: 83.4605 cm^3
• 极化性: 31.405533 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5